(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol

C18H18Cl2N5O6PS — CID 154983802

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP2(=S)OCC(c3cc(Cl)ccc3Cl)O2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18Cl2N5O6PS/c19-8-1-2-10(20)9(3-8)11-4-28-32(33,31-11)29-5-12-14(26)15(27)18(30-12)25-7-24-13-16(21)22-6-23-17(13)25/h1-3,6-7,11-12,14-15,18,26-27H,4-5H2,(H2,21,22,23)/t11?,12-,14-,15-,18-,32?/m1/s1
InChIKeyXJRMSAKSOCNPPX-WERWXRPSSA-N
MW534.32 g/mol
LogP2.36
Rot. Bonds5

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 154983802) has the molecular formula C18H18Cl2N5O6PS and a molecular weight of 534.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol
PubChem CID154983802
Molecular FormulaC18H18Cl2N5O6PS
Molecular Weight534.32 g/mol
Exact Mass533.01
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP2(=S)OCC(c3cc(Cl)ccc3Cl)O2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18Cl2N5O6PS/c19-8-1-2-10(20)9(3-8)11-4-28-32(33,31-11)29-5-12-14(26)15(27)18(30-12)25-7-24-13-16(21)22-6-23-17(13)25/h1-3,6-7,11-12,14-15,18,26-27H,4-5H2,(H2,21,22,23)/t11?,12-,14-,15-,18-,32?/m1/s1
InChIKeyXJRMSAKSOCNPPX-WERWXRPSSA-N
XLogP2.36
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.32
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol
CID 154983793
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
CID 154637177
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-sulfanylidene-4-(2,4,5-trifluorophenyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
CID 154637155
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-sulfanylidene-4-(2,3,4,5-tetrafluorophenyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
CID 154637151
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
CID 175040009
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2-chloro-4,5-difluorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
CID 175342012
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(sulfanyl)phosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 131704226
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol (CID 154983802) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP2(=S)OCC(c3cc(Cl)ccc3Cl)O2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol?
The InChIKey is XJRMSAKSOCNPPX-WERWXRPSSA-N. The full InChI is InChI=1S/C18H18Cl2N5O6PS/c19-8-1-2-10(20)9(3-8)11-4-28-32(33,31-11)29-5-12-14(26)15(27)18(30-12)25-7-24-13-16(21)22-6-23-17(13)25/h1-3,6-7,11-12,14-15,18,26-27H,4-5H2,(H2,21,22,23)/t11?,12-,14-,15-,18-,32?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 534.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 154983802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).